CONFLIST FS4        FS4BK FS401 FS4+2  

NATOM    FS4BK      0
NATOM    FS401      8
NATOM    FS4+2      8

IATOM    FS401 FE1  0
IATOM    FS401 FE2  1
IATOM    FS401 FE3  2
IATOM    FS401 FE4  3
IATOM    FS401  S1  4
IATOM    FS401  S2  5
IATOM    FS401  S3  6
IATOM    FS401  S4  7
IATOM    FS4+2 FE1  0
IATOM    FS4+2 FE2  1
IATOM    FS4+2 FE3  2
IATOM    FS4+2 FE4  3
IATOM    FS4+2  S1  4
IATOM    FS4+2  S2  5
IATOM    FS4+2  S3  6
IATOM    FS4+2  S4  7

ATOMNAME FS401    0 FE1
ATOMNAME FS401    1 FE2
ATOMNAME FS401    2 FE3
ATOMNAME FS401    3 FE4
ATOMNAME FS401    4  S1
ATOMNAME FS401    5  S2
ATOMNAME FS401    6  S3
ATOMNAME FS401    7  S4
ATOMNAME FS4+2    0 FE1
ATOMNAME FS4+2    1 FE2
ATOMNAME FS4+2    2 FE3
ATOMNAME FS4+2    3 FE4
ATOMNAME FS4+2    4  S1
ATOMNAME FS4+2    5  S2
ATOMNAME FS4+2    6  S3
ATOMNAME FS4+2    7  S4

#1.Basic Conformer Information: name, pka, em, rxn.
#23456789A123456789B123456789C
PROTON   FS401      0
PKA      FS401      0.0
ELECTRON FS401      0
EM       FS401      0.0
RXN      FS401      0

PROTON   FS4+2      0
PKA      FS4+2      0.0
ELECTRON FS4+2      2
EM       FS4+2      0.0
RXN      FS4+2      0

#2.Structure Connectivity
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
CONNECT  FS401 FE1  ion
CONNECT  FS401 FE2  ion
CONNECT  FS401 FE3  ion
CONNECT  FS401 FE4  ion
CONNECT  FS401  S1  ion
CONNECT  FS401  S2  ion
CONNECT  FS401  S3  ion
CONNECT  FS401  S4  ion

CONNECT  FS4+2 FE1  ion
CONNECT  FS4+2 FE2  ion
CONNECT  FS4+2 FE3  ion
CONNECT  FS4+2 FE4  ion
CONNECT  FS4+2  S1  ion
CONNECT  FS4+2  S2  ion
CONNECT  FS4+2  S3  ion
CONNECT  FS4+2  S4  ion

DONOR    FS4+2 1     FE1

#3.Atom Parameters: Partial Charges and Radii  THIS NEEDS TO BE CHECKED
# Radii(vdw) were collected from http://www.webelements.com/
#23456789A123456789B123456789C123456789D123456789E123456789F123456789G123456789H123456789I
RADIUS   FS4   FE1  2.23
RADIUS   FS4   FE2  2.23
RADIUS   FS4   FE3  2.23
RADIUS   FS4   FE4  2.23
#RADIUS   FS4    S1  0.80
#RADIUS   FS4    S2  0.80
#RADIUS   FS4    S3  0.80
#RADIUS   FS4    S4  0.80

CHARGE   FS401 FE1  0.00
CHARGE   FS401 FE2  0.00
CHARGE   FS401 FE3  0.00
CHARGE   FS401 FE4  0.00
CHARGE   FS401  S1  0.00
CHARGE   FS401  S2  0.00
CHARGE   FS401  S3  0.00
CHARGE   FS401  S4  0.00

CHARGE   FS4+2 FE1  2.00
CHARGE   FS4+2 FE2  3.00
CHARGE   FS4+2 FE3  2.00
CHARGE   FS4+2 FE4  3.00
CHARGE   FS4+2  S1  -2.00
CHARGE   FS4+2  S2  -2.00
CHARGE   FS4+2  S3  -2.00
CHARGE   FS4+2  S4  -2.00

